66377230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 16 17 18 19 19 20 20 20 21 21 21 17 18 12 20 13 21 15 9 15 26 16 17 19 37 38 9 10 11 22 23 12 24 14 25 13 14 27 16 18 19 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7.6962 4.5981 2.866 8.0622 6.3301 6.3871 6.5151 5.4641 6.3301 5.4641 4.5981 4.5981 3.732 3.732 7.1962 7.1962 6.6962 8.0052 6.1084 5.4641 2 6.9407 6.5422 6.001 4.5981 5.7932 3.1951 8.5948 5.6777 5.5944 5.7741 6.001 5.1541 1.69 1.4631 2.31 6.1507 7.1317 -2.6573 4.3815 3.3815 0.3815 0.3815 -1.7063 -4.3799 1.8815 1.3815 2.8815 1.3815 3.3815 2.8815 1.8815 -0.1185 -1.1185 -2.6573 -1.7063 -3.4664 4.8815 2.8815 1.2738 1.9641 3.1915 0.7615 0.0715 1.5715 -1.5147 -3.0204 -3.8131 4.3446 5.1915 5.4184 3.4184 2.5715 2.3446 -4.8815 -4.4447 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 12 13 16 17 18 16 17 10 11 12 14 13 14 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 345 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0672A380888959EACC80D6622A4B13B94302A64C611AAA887B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-veratryl-thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N3O3S/c1-19-11-4-3-9(5-12(11)20-2)7-16-14(18)10-8-21-13(6-15)17-10/h3-5,8H,6-7,15H2,1-2H3,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BDCSGWWCIJKZFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.09906259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)C2=CSC(=N2)CN)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)C2=CSC(=N2)CN)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.09906259 21 0 0 0 0 0 0 0 1 -1